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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00092717%21RIV08-AV0-61388963
rdf:type
skos:Concept n17:Vysledek
dcterms:description
In this work we investigate the performance of the DFT method, augmented with an empirical dispersion function (DFT-D), paired with the PCM implicit solvation model, for the computation of noncovalent interaction energies of biologically-relevant, solvated model complexes. It is found that this method describes intermolecular interactions within water and ether (protein-like) environments with roughly the same accuracy as in the gas phase. Another important finding is that, when environmental effects are taken into account, the empirical dispersion term associated with the DFT-D method need be modified very little (or not at all), in order to obtain the optimum, most well balanced, performance. In this work we investigate the performance of the DFT method, augmented with an empirical dispersion function (DFT-D), paired with the PCM implicit solvation model, for the computation of noncovalent interaction energies of biologically-relevant, solvated model complexes. It is found that this method describes intermolecular interactions within water and ether (protein-like) environments with roughly the same accuracy as in the gas phase. Another important finding is that, when environmental effects are taken into account, the empirical dispersion term associated with the DFT-D method need be modified very little (or not at all), in order to obtain the optimum, most well balanced, performance. V teo praci zkoumame vykonnost DFT metod augmentovanou s empirickou disperzni funkci (DFT-D) v ramci PCM implicitniho soltatacniho modelu. Tuto metodiku aplikujeme na vypocet interakcnich energii nekovalentne vazanych systemu ktere jsou biologicky relevantni. Bylo ukazano ze tato metoda popisuje intermolekularni interakce ve vode a prostredi simulujici protein s priblizne stejnou presnosti jako ve vakuu. Dalsim dulezitym poznatkem vyplyvajicim z vypoctu je fakt ze disperzni slozka interakcni energie neni v prostredi modifikovana vubec nebo jen velmi malo.
dcterms:title
Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest Spolehlivost DFT-D metod v ramci PCM implicitniho solvatacniho modelu pri vypoctu interakcnich energii solvatovanych biologicky relevantnich komplexu molekul Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest
skos:prefLabel
Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest Spolehlivost DFT-D metod v ramci PCM implicitniho solvatacniho modelu pri vypoctu interakcnich energii solvatovanych biologicky relevantnich komplexu molekul Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest
skos:notation
RIV/61388963:_____/07:00092717!RIV08-AV0-61388963
n4:strany
5555;5560
n4:aktivita
n7:Z
n4:aktivity
Z(AV0Z40550506)
n4:cisloPeriodika
41
n4:dodaniDat
n14:2008
n4:domaciTvurceVysledku
n9:2932016 Riley, Kevin Eugene n9:7358946
n4:druhVysledku
n13:J
n4:duvernostUdaju
n5:S
n4:entitaPredkladatele
n16:predkladatel
n4:idSjednocenehoVysledku
440983
n4:idVysledku
RIV/61388963:_____/07:00092717
n4:jazykVysledku
n12:eng
n4:klicovaSlova
ab initio calculations; environmental influence; biological systems
n4:klicoveSlovo
n10:ab%20initio%20calculations n10:environmental%20influence n10:biological%20systems
n4:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n4:kontrolniKodProRIV
[6B7F34B3EAF6]
n4:nazevZdroje
Physical Chemistry Chemical Physics
n4:obor
n11:CF
n4:pocetDomacichTvurcuVysledku
3
n4:pocetTvurcuVysledku
3
n4:rokUplatneniVysledku
n14:2007
n4:svazekPeriodika
9
n4:tvurceVysledku
Riley, Kevin Eugene Vondrášek, Jiří Hobza, Pavel
n4:zamer
n6:AV0Z40550506
s:issn
1463-9076
s:numberOfPages
6